Hi everyone,
I am using QE-V.7.1 and performing scf and bands calculation on h-BN.
I was able to run the scf step successfully, but when I run the bands
calculations, I get the following error message:
Atomic positions and unit cell read from directory:
./bn.save/
Message from routine qexsd_readschema :
xml data file ./bn.save/data-file-schema.xml not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_conf_from_file (1):
fatal error reading xml file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Here is my input file:
&control
prefix = 'bn'
calculation = 'bands'
restart_mode = 'from_scratch'
wf_collect = .true.
tstress = .false.
tprnfor = .false.
outdir = './'
wfcdir = './'
pseudo_dir = './'
/
&system
ibrav = 0
celldm(1) = 4.732
nat = 2
ntyp = 2
ecutwfc = 45.0
nbnd = 100
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.7
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
/
CELL_PARAMETERS
0.500000000 -0.866025404 0.000000000
0.500000000 0.866025404 0.000000000
0.000000000 0.000000000 4.000000000
ATOMIC_SPECIES
B 11.0000 B.UPF
N 14.0000 N.UPF
ATOMIC_POSITIONS crystal
N 0.333333300 0.666666700 0.500000000
B 0.666666700 0.333333300 0.500000000
K_POINTS crystal
# Copy list of k-points from kgrid.out hereK_POINTS crystal
109
0.000000000 0.000000000 0.000000000 1.0
0.000000000 0.041666667 0.000000000 3.0
0.000000000 0.083333333 0.000000000 3.0
Please help.
Best,
Eesha
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